3,3-dimethyl-1-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 576265
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C18H27N3O3/c1-14-7-4-5-9-16(14)24-13-15-8-6-10-21(12-15)17(22)11-19-18(23)20(2)3/h4-5,7,9,15H,6,8,10-13H2,1-3H3,(H,19,23)
• InChIKey: NAHGWBQXTZXCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-(2-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0933772
• LogD (pH = 7.4): 1.0933772
• Log P: 1.0933772
• 摩尔折射率: 93.2775 cm^3
• 极化性: 35.86294 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.76518
• 质子受体: 3